(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

C22H23ClN8O — CID 127039837

IUPAC(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccncc3)ncc2Cl)c1
InChIInChI=1S/C22H23ClN8O/c1-31(2)12-4-7-20(32)27-17-5-3-6-18(13-17)28-21-19(23)15-25-22(29-21)30-26-14-16-8-10-24-11-9-16/h3-11,13-15H,12H2,1-2H3,(H,27,32)(H2,25,28,29,30)/b7-4+,26-14+
InChIKeyDYAHABJGTRKDSL-AAFLEPTGSA-N
MW450.93 g/mol
LogP3.77
Rot. Bonds9

About (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 127039837) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID127039837
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccncc3)ncc2Cl)c1
InChIInChI=1S/C22H23ClN8O/c1-31(2)12-4-7-20(32)27-17-5-3-6-18(13-17)28-21-19(23)15-25-22(29-21)30-26-14-16-8-10-24-11-9-16/h3-11,13-15H,12H2,1-2H3,(H,27,32)(H2,25,28,29,30)/b7-4+,26-14+
InChIKeyDYAHABJGTRKDSL-AAFLEPTGSA-N
XLogP3.77
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 127039837) is (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccncc3)ncc2Cl)c1.
What is the InChIKey of (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is DYAHABJGTRKDSL-AAFLEPTGSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-31(2)12-4-7-20(32)27-17-5-3-6-18(13-17)28-21-19(23)15-25-22(29-21)30-26-14-16-8-10-24-11-9-16/h3-11,13-15H,12H2,1-2H3,(H,27,32)(H2,25,28,29,30)/b7-4+,26-14+.
What are the key properties of (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 450.93 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 127039837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).